Molecule

ID:86619

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃
Molecular Mass
192.21118
Exact Mass
192.07864424
Charge
0
InChI
InChI=1S/C11H12O3/c1-8(12)11(9(2)13)14-10-6-4-3-5-7-10/h3-7,11H,1-2H3
InChIKey
FTWCTBCQAPKVPU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(=O)C)Oc1ccccc1
Isomeric Smiles
O(c1ccccc1)C(C(=O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
12.576603
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9471269
LogD (pH = 7.4)
1.947124
Log P
1.947127
Molar Refractivity
51.6881
Polarizability
20.36088
Polar Surface Area
43.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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